N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase编号: 495765
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1onc(c1)C)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H29N5O2S/c1-4-7-26-19-6-5-16(24(3)14-17-12-15(2)23-28-17)13-18(19)20(22-26)21(27)25-8-10-29-11-9-25/h4,12,16H,1,5-11,13-14H2,2-3H3
• InChIKey: OWSIGAIDZVPUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-(prop-2-en-1-yl)-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-3-(4-thiomorpholinylcarbonyl)-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): -0.6441319
• LogD (pH = 7.4): 1.1234711
• Log P: 1.8561229
• 摩尔折射率: 129.4176 cm^3
• 极化性: 44.004467 Å^3
• 极化表面积: 67.4 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: 1.06
• LOG S: -4.03
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6