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

• ChemBase编号: 604475
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CN1CCCC1)CCCN(C2)CCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1CCCn2c(C1)cc(n2)CN1CCCC1
• InChI: InChI=1S/C20H28N6O/c27-20(22-17-5-3-7-21-14-17)6-12-25-10-4-11-26-19(16-25)13-18(23-26)15-24-8-1-2-9-24/h3,5,7,13-14H,1-2,4,6,8-12,15-16H2,(H,22,27)
• InChIKey: JYUNYHPEJGNQGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9384565
• LogD (pH = 7.4): -0.52127224
• Log P: 0.5112302
• 摩尔折射率: 118.7439 cm^3
• 极化性: 40.63742 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.32
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6