N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-cyclopropylpyridine-2-carboxamide

• ChemBase编号: 326507
• 分子式: C28H34ClN5O
• 平均质量: 492.05546
• 单一同位素质量: 491.24518841
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(C(N(C(=O)c2ncccc2)C2CC2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1c(C)nn(c1Cl)C)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C28H34ClN5O/c1-20-24(27(29)32(2)31-20)19-33-16-13-22(14-17-33)26(18-21-8-4-3-5-9-21)34(23-11-12-23)28(35)25-10-6-7-15-30-25/h3-10,15,22-23,26H,11-14,16-19H2,1-2H3
• InChIKey: ZNHHJVWASALNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-cyclopropylpyridine-2-carboxamide
• IUPAC传统名: N-(1-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-phenylethyl)-N-cyclopropylpyridine-2-carboxamide
• 别名: N-(1-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-phenylethyl)-N-cyclopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.001754
• LogD (pH = 7.4): 3.6687284
• Log P: 4.0680475
• 摩尔折射率: 151.8324 cm^3
• 极化性: 54.012913 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8