N-(1-{4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 446565
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)c3cnccc3)cc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1ccc(cc1)n1ncc(c1)NC(=O)c1cccnc1
• InChI: InChI=1S/C26H29N5O2/c1-25(2)11-22-12-26(3,16-25)17-30(22)24(33)18-6-8-21(9-7-18)31-15-20(14-28-31)29-23(32)19-5-4-10-27-13-19/h4-10,13-15,22H,11-12,16-17H2,1-3H3,(H,29,32)/t22-,26-/m1/s1
• InChIKey: XZCCUMYBKWMWTM-ATIYNZHBSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}-1H-pyrazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-{4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}pyrazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(4-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}phenyl)-1H-pyrazol-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.261343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.438535
• LogD (pH = 7.4): 3.4424274
• Log P: 3.442478
• 摩尔折射率: 129.2431 cm^3
• 极化性: 48.907047 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4