N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase编号: 525044
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1cc3c(nsn3)cc1)C)CCCC2
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H21N5OS/c1-23(11-12-6-7-16-17(10-12)22-25-21-16)18(24)9-8-15-13-4-2-3-5-14(13)19-20-15/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,20)
• InChIKey: BFCCQUZVBAZFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.958328
• LogD (pH = 7.4): 2.95852
• Log P: 2.9585223
• 摩尔折射率: 99.4545 cm^3
• 极化性: 38.087242 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.18
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5