N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 712478
• 分子式: C24H29N5OS
• 平均质量: 435.58496
• 单一同位素质量: 435.20928157
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H29N5OS/c1-3-12-29-20-11-10-17(15-18(20)23(26-29)24(30)28-13-6-7-14-28)27(2)16-22-25-19-8-4-5-9-21(19)31-22/h3-5,8-9,17H,1,6-7,10-16H2,2H3
• InChIKey: CVBSOULCVRPCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(prop-2-en-1-yl)-3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3238683
• LogD (pH = 7.4): 3.0746102
• Log P: 3.6982374
• 摩尔折射率: 136.0852 cm^3
• 极化性: 48.47699 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.92
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6