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

• ChemBase编号: 561328
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H25N5O/c1-22(12-8-15-5-2-3-10-20-15)18(24)7-6-16-13-17-14-19-9-4-11-23(17)21-16/h2-3,5,10,13,19H,4,6-9,11-12,14H2,1H3
• InChIKey: LXTLFDYRFVRXEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.749991
• LogD (pH = 7.4): -1.085176
• Log P: 0.18981837
• 摩尔折射率: 104.7166 cm^3
• 极化性: 36.16663 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: -0.34
• LOG S: -1.31
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6