5-[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 515811
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N(C)C
• InChI: InChI=1S/C22H27N5OS/c1-5-12-27-18-11-10-15(13-16(18)21(24-27)22(28)25(2)3)26(4)14-20-23-17-8-6-7-9-19(17)29-20/h5-9,15H,1,10-14H2,2-4H3
• InChIKey: FXKCBMCWUXDFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-[(1,3-benzothiazol-2-ylmethyl)(methyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9179487
• LogD (pH = 7.4): 2.668712
• Log P: 3.29244
• 摩尔折射率: 128.5442 cm^3
• 极化性: 45.522034 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: 2.31
• LOG S: -4.16
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6