2-[5-cyclopropyl-4-(3-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine

• ChemBase编号: 471024
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C1CC1)C(=O)N1CC(CCC1)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C24H27N5O2/c1-16-6-5-13-28(15-16)23(30)19-14-26-29(22(19)17-9-10-17)24-25-12-11-20(27-24)18-7-3-4-8-21(18)31-2/h3-4,7-8,11-12,14,16-17H,5-6,9-10,13,15H2,1-2H3
• InChIKey: DSXAHTAEVKXWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-cyclopropyl-4-(3-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine
• IUPAC传统名: 2-[5-cyclopropyl-4-(3-methylpiperidine-1-carbonyl)pyrazol-1-yl]-4-(2-methoxyphenyl)pyrimidine
• 别名: 2-{5-cyclopropyl-4-[(3-methyl-1-piperidinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8263996
• LogD (pH = 7.4): 3.8264062
• Log P: 3.8264065
• 摩尔折射率: 120.0859 cm^3
• 极化性: 46.302402 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.66
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4