N-(cyclopropylmethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 404645
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1OC)CC1CC1
• InChI: InChI=1S/C23H27N5O2/c1-4-13-27(15-17-9-10-17)22(29)19-14-25-28(16(19)2)23-24-12-11-20(26-23)18-7-5-6-8-21(18)30-3/h5-8,11-12,14,17H,4,9-10,13,15H2,1-3H3
• InChIKey: DDEWUMFTRNIBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-N-propylpyrazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-N-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 117.4935 cm^3
• 极化性: 45.191257 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8471966
• LogD (pH = 7.4): 3.8472056
• Log P: 3.8472059

Provided by Chembridge

• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.15