N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 578709
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H20N6O/c1-13-20-8-9-24(13)12-18(4-5-18)11-21-17(25)16-10-15(22-23-16)14-2-6-19-7-3-14/h2-3,6-10H,4-5,11-12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IDTNSNJNUXASPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.343467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33627287
• LogD (pH = 7.4): 0.43673325
• Log P: 0.6850512
• 摩尔折射率: 94.409 cm^3
• 极化性: 36.67835 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.34
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6