N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 418946
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(NCC1(CC1)Cn1ccnc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H23N5O/c1-13-17-7-8-21(13)12-16(5-6-16)11-18-15(22)4-2-3-14-9-19-20-10-14/h7-10H,2-6,11-12H2,1H3,(H,18,22)(H,19,20)
• InChIKey: QIGRRANHQUWFPU-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)-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.293888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1935478
• LogD (pH = 7.4): 0.5755895
• Log P: 0.8189495
• 摩尔折射率: 85.1776 cm^3
• 极化性: 32.368725 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.7
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 8