1,3-dimethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 654042
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1c(nn(c1)C)C)c1ccccc1
• Canonical SMILES: Cn1nc(c(c1)C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-15-18(12-24(2)23-15)20(27)22-19-16-10-25-8-9-26(11-16)14-21(19,13-25)17-6-4-3-5-7-17/h3-7,12,16,19H,8-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: DNIBTYBTJLVZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}pyrazole-4-carboxamide
• 别名: 1,3-dimethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.592442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0867805
• LogD (pH = 7.4): -0.31488147
• Log P: 0.81782925
• 摩尔折射率: 117.0889 cm^3
• 极化性: 40.530502 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.68
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3