N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 394156
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N(CCC1(O)CCCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)CCC1(O)CCCC1
• InChI: InChI=1S/C19H29N5O2/c1-14(2)17-20-9-11-24(17)13-15-12-16(22-21-15)18(25)23(3)10-8-19(26)6-4-5-7-19/h9,11-12,14,26H,4-8,10,13H2,1-3H3,(H,21,22)
• InChIKey: AEHMOINZWXDGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-hydroxycyclopentyl)ethyl]-N-methyl-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(1-hydroxycyclopentyl)ethyl]-5-[(2-isopropylimidazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-[2-(1-hydroxycyclopentyl)ethyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.543938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76418966
• LogD (pH = 7.4): 1.5776983
• Log P: 1.725868
• 摩尔折射率: 101.6894 cm^3
• 极化性: 38.23691 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.7
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 7