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

• ChemBase编号: 654825
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H25N5O/c1-15-11-16-5-2-3-6-19(16)24(15)10-7-20(26)22-13-17-12-18-14-21-8-4-9-25(18)23-17/h2-3,5-6,11-12,21H,4,7-10,13-14H2,1H3,(H,22,26)
• InChIKey: ZEFAUPPEFIUKJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6580045
• LogD (pH = 7.4): -0.02951052
• Log P: 1.2275645
• 摩尔折射率: 113.7095 cm^3
• 极化性: 40.357533 Å^3
• 极化表面积: 63.88 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: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.75
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 5