N-[1-(cyclopropylmethyl)-1H-indazol-3-yl]-2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 640774
• 分子式: C17H17Cl2N5O
• 平均质量: 378.25578
• 单一同位素质量: 377.08101555
• SMILES: n1(c(c(nc1C)Cl)Cl)CC(=O)Nc1nn(c2c1cccc2)CC1CC1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)CC1CC1)Cn1c(C)nc(c1Cl)Cl
• InChI: InChI=1S/C17H17Cl2N5O/c1-10-20-15(18)16(19)23(10)9-14(25)21-17-12-4-2-3-5-13(12)24(22-17)8-11-6-7-11/h2-5,11H,6-9H2,1H3,(H,21,22,25)
• InChIKey: PLAMVVUOTYXUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclopropylmethyl)-1H-indazol-3-yl]-2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[1-(cyclopropylmethyl)indazol-3-yl]-2-(4,5-dichloro-2-methylimidazol-1-yl)acetamide
• 别名: N-[1-(cyclopropylmethyl)-1H-indazol-3-yl]-2-(4,5-dichloro-2-methyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.148119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0741458
• LogD (pH = 7.4): 3.0787184
• Log P: 3.0788517
• 摩尔折射率: 110.8707 cm^3
• 极化性: 38.149284 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.74
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5