N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-3-(pyrrolidin-1-yl)propanamide

• ChemBase编号: 411010
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)C(CN2CCCC2)C)CCC1)C
• Canonical SMILES: O=C(C(CN1CCCC1)C)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C17H29N5O3S/c1-14(12-20-6-3-4-7-20)17(23)18-11-15-10-16-13-21(26(2,24)25)8-5-9-22(16)19-15/h10,14H,3-9,11-13H2,1-2H3,(H,18,23)
• InChIKey: PNHIOVQKINHGGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-3-(pyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-3-(pyrrolidin-1-yl)propanamide
• 别名: 2-methyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-pyrrolidin-1-ylpropanamide

理论计算性质

JChem

• Acid pKa: 13.929028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.463626
• LogD (pH = 7.4): -3.4096816
• Log P: -1.0237464
• 摩尔折射率: 111.7891 cm^3
• 极化性: 39.552555 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.85
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5