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

• ChemBase编号: 661242
• 分子式: C23H31N5OS
• 平均质量: 425.59014
• 单一同位素质量: 425.22493164
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCCc1ccncc1)C(=O)N1CCSCC1
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCCc1ccncc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H31N5OS/c1-2-12-28-21-6-5-19(25-9-3-4-18-7-10-24-11-8-18)17-20(21)22(26-28)23(29)27-13-15-30-16-14-27/h2,7-8,10-11,19,25H,1,3-6,9,12-17H2
• InChIKey: UMMGVNUWHHTILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(prop-2-en-1-yl)-N-[3-(pyridin-4-yl)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC传统名: 1-(prop-2-en-1-yl)-N-[3-(pyridin-4-yl)propyl]-3-(thiomorpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-amine
• 别名: 1-allyl-N-[3-(4-pyridinyl)propyl]-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: 1
• LogD (pH = 5.5): -0.97398823
• LogD (pH = 7.4): 0.1381481
• Log P: 2.5727158
• 摩尔折射率: 135.411 cm^3
• 极化性: 47.108948 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -5.4
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8