3-ethyl-4-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 791033
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1[nH]nc(c1C)CC)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-3-18-15(2)19(25-24-18)21(28)23-20-16-11-26-9-10-27(12-16)14-22(20,13-26)17-7-5-4-6-8-17/h4-8,16,20H,3,9-14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: MPMAFZUDYZWSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.800563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1476835
• LogD (pH = 7.4): 0.6118452
• Log P: 1.8281115
• 摩尔折射率: 111.4185 cm^3
• 极化性: 42.377342 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.94
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4