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

• ChemBase编号: 677346
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCOCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1nc2c(s1)cccc2)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H29N5O2S/c1-3-10-29-20-9-8-17(27(2)16-22-25-19-6-4-5-7-21(19)32-22)15-18(20)23(26-29)24(30)28-11-13-31-14-12-28/h3-7,17H,1,8-16H2,2H3
• InChIKey: YZINAQBSOMKYLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69961965
• LogD (pH = 7.4): 2.450353
• Log P: 3.0739393
• 摩尔折射率: 137.6187 cm^3
• 极化性: 49.168903 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.75
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6