N-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 741264
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1Cc2n(nc(c2)CNC(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H29N5O/c25-19(13-3-1-4-13)21-8-14-7-15-11-23(5-2-6-24(15)22-14)12-18-16-9-20-10-17(16)18/h7,13,16-18,20H,1-6,8-12H2,(H,21,25)/t16-,17+,18+
• InChIKey: JXDUBCNFDACAJN-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.125109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.0235686
• LogD (pH = 7.4): -4.1333013
• Log P: -0.11716826
• 摩尔折射率: 108.5866 cm^3
• 极化性: 37.86278 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.46
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5