2-chloro-6-methoxy-4-[1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-imidazol-2-yl]phenol

• ChemBase编号: 775112
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(n(CC2(Cn3c(ncc3)C)CC2)ccn1)c1cc(c(c(c1)OC)O)Cl
• Canonical SMILES: COc1cc(cc(c1O)Cl)c1nccn1CC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H21ClN4O2/c1-13-21-5-7-23(13)11-19(3-4-19)12-24-8-6-22-18(24)14-9-15(20)17(25)16(10-14)26-2/h5-10,25H,3-4,11-12H2,1-2H3
• InChIKey: HCPVZRBTODISDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-[1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-imidazol-2-yl]phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-[1-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)imidazol-2-yl]phenol
• 别名: 2-chloro-6-methoxy-4-[1-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1H-imidazol-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.287442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2466232
• LogD (pH = 7.4): 2.5141785
• Log P: 2.5542555
• 摩尔折射率: 110.4637 cm^3
• 极化性: 38.92217 Å^3
• 极化表面积: 65.1 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: 1
• Log P: 2.4
• LOG S: -3.97
• 极化表面积: 65.1 Å^2
• 可自由旋转的化学键: 6