N-cyclopentyl-3-[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 758240
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)Cc1cnccc1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CCC2)Cc1cccnc1
• InChI: InChI=1S/C21H29N5O/c27-21(23-18-6-1-2-7-18)9-8-19-13-20-16-25(11-4-12-26(20)24-19)15-17-5-3-10-22-14-17/h3,5,10,13-14,18H,1-2,4,6-9,11-12,15-16H2,(H,23,27)
• InChIKey: ULAZXVYKHVZJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5-(pyridin-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-(pyridin-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopentyl-3-[5-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.555909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62599105
• LogD (pH = 7.4): 1.0223266
• Log P: 1.3854074
• 摩尔折射率: 117.3506 cm^3
• 极化性: 40.960346 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -0.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6