1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 422344
• 分子式: C29H32N6O2
• 平均质量: 496.60338
• 单一同位素质量: 496.25867429
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCC(CC1)c1ccccc1)C)c1nc(c2cc(OC)ccc2)ccn1
• Canonical SMILES: COc1cccc(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H32N6O2/c1-21-26(28(36)30-15-18-34-16-12-23(13-17-34)22-7-4-3-5-8-22)20-32-35(21)29-31-14-11-27(33-29)24-9-6-10-25(19-24)37-2/h3-11,14,19-20,23H,12-13,15-18H2,1-2H3,(H,30,36)
• InChIKey: LPCSUIMOKHUUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(3-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(3-methoxyphenyl)-2-pyrimidinyl]-5-methyl-N-[2-(4-phenyl-1-piperidinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.573478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7382183
• LogD (pH = 7.4): 3.5071516
• Log P: 4.2534556
• 摩尔折射率: 146.1869 cm^3
• 极化性: 56.243774 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.68
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7