(1S,3R)-3-amino-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentane-1-carboxamide

• ChemBase编号: 438279
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c12n(nc(c1)CNC(=O)[C@@H]1C[C@H](N)CC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H29N5O/c1-2-6-21-7-3-8-22-16(12-21)10-15(20-22)11-19-17(23)13-4-5-14(18)9-13/h10,13-14H,2-9,11-12,18H2,1H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: JYJCTZXPASEILW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.424368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.724937
• LogD (pH = 7.4): -3.5830922
• Log P: 0.23168907
• 摩尔折射率: 102.8738 cm^3
• 极化性: 35.635254 Å^3
• 极化表面积: 76.18 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: -0.48
• LOG S: -2.43
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5