1-({3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 607073
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-13-20-16-5-3-4-6-18(16)24(13)11-15-9-17(22-21-15)19(25)23-8-7-14(10-23)12-26-2/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: ZOMHHLDCWXYXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-2-methyl-1,3-benzodiazole
• 别名: 1-[(3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.496809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6043579
• LogD (pH = 7.4): 1.2326169
• Log P: 1.2575207
• 摩尔折射率: 99.5769 cm^3
• 极化性: 38.42161 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -4.49
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4