5-[(2S)-2-amino-2-cyclohexylacetyl]-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 681647
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nn2c(c1)CN(C(=O)[C@H](C1CCCCC1)N)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C([C@H](C1CCCCC1)N)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C19H29N5O2/c20-17(13-5-2-1-3-6-13)19(26)23-9-4-10-24-15(12-23)11-16(22-24)18(25)21-14-7-8-14/h11,13-14,17H,1-10,12,20H2,(H,21,25)/t17-/m0/s1
• InChIKey: KKXZGZBVIZKSLA-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-2-amino-2-cyclohexylacetyl]-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-[(2S)-2-amino-2-cyclohexylacetyl]-N-cyclopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(2S)-2-amino-2-cyclohexylacetyl]-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0049963
• LogD (pH = 7.4): -0.41374654
• Log P: 0.7056738
• 摩尔折射率: 110.2135 cm^3
• 极化性: 38.170044 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.24
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4