N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 775596
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCC2)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H26N6O/c1-23(12-17-15-4-2-5-16(15)20-21-17)18(25)7-6-13-10-14-11-19-8-3-9-24(14)22-13/h10,19H,2-9,11-12H2,1H3,(H,20,21)
• InChIKey: MXCARZNYOYWDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3-(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: 15.415944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6495063
• LogD (pH = 7.4): -1.0279701
• Log P: 0.24644126
• 摩尔折射率: 108.7742 cm^3
• 极化性: 36.68055 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.96
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5